tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C15H29N3O3 — CID 26384928

IUPACtert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCNCC1
InChIInChI=1S/C15H29N3O3/c1-11(2)12(17-14(20)21-15(3,4)5)13(19)18-9-6-7-16-8-10-18/h11-12,16H,6-10H2,1-5H3,(H,17,20)/t12-/m0/s1
InChIKeyAZZQVSDOZJSXDW-LBPRGKRZSA-N
MW299.41 g/mol
LogP1.36
Rot. Bonds3

About tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 26384928) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID26384928
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Nametert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCNCC1
InChIInChI=1S/C15H29N3O3/c1-11(2)12(17-14(20)21-15(3,4)5)13(19)18-9-6-7-16-8-10-18/h11-12,16H,6-10H2,1-5H3,(H,17,20)/t12-/m0/s1
InChIKeyAZZQVSDOZJSXDW-LBPRGKRZSA-N
XLogP1.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
2,2-dimethyl-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)propanamide
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methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
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[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl] acetate
CID 121304116
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
tert-butyl N-[(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774387
tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate
CID 70213372
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 26384928) is tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCNCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AZZQVSDOZJSXDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-11(2)12(17-14(20)21-15(3,4)5)13(19)18-9-6-7-16-8-10-18/h11-12,16H,6-10H2,1-5H3,(H,17,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 299.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 26384928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).